methyl 3-[2-[6-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]propanoate

C24H21FN4O5 — CID 102121388

IUPACmethyl 3-[2-[6-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]propanoate
SMILESCOC(=O)CCOc1ccccc1-n1nnc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21
InChIInChI=1S/C24H21FN4O5/c1-33-22(30)10-11-34-21-9-5-4-8-18(21)29-20-13-19(16(25)12-17(20)26-27-29)28-23(31)14-6-2-3-7-15(14)24(28)32/h4-5,8-9,12-13H,2-3,6-7,10-11H2,1H3
InChIKeyKBYIPXONCAZMNG-UHFFFAOYSA-N
MW464.45 g/mol
LogP3.25
Rot. Bonds6

About methyl 3-[2-[6-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]propanoate

methyl 3-[2-[6-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]propanoate (PubChem CID 102121388) has the molecular formula C24H21FN4O5 and a molecular weight of 464.45 g/mol. Its IUPAC name is methyl 3-[2-[6-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[6-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]propanoate
PubChem CID102121388
Molecular FormulaC24H21FN4O5
Molecular Weight464.45 g/mol
Exact Mass464.15
IUPAC Namemethyl 3-[2-[6-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]propanoate
SMILESCOC(=O)CCOc1ccccc1-n1nnc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21
InChIInChI=1S/C24H21FN4O5/c1-33-22(30)10-11-34-21-9-5-4-8-18(21)29-20-13-19(16(25)12-17(20)26-27-29)28-23(31)14-6-2-3-7-15(14)24(28)32/h4-5,8-9,12-13H,2-3,6-7,10-11H2,1H3
InChIKeyKBYIPXONCAZMNG-UHFFFAOYSA-N
XLogP3.25
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.45
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[6-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]propanoate?
The IUPAC name of methyl 3-[2-[6-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]propanoate (CID 102121388) is methyl 3-[2-[6-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]propanoate.
What is the SMILES notation for methyl 3-[2-[6-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]propanoate?
The canonical SMILES for methyl 3-[2-[6-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]propanoate is COC(=O)CCOc1ccccc1-n1nnc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21.
What is the InChIKey of methyl 3-[2-[6-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]propanoate?
The InChIKey is KBYIPXONCAZMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O5/c1-33-22(30)10-11-34-21-9-5-4-8-18(21)29-20-13-19(16(25)12-17(20)26-27-29)28-23(31)14-6-2-3-7-15(14)24(28)32/h4-5,8-9,12-13H,2-3,6-7,10-11H2,1H3.
What are the key properties of methyl 3-[2-[6-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]propanoate?
methyl 3-[2-[6-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]propanoate has a molecular weight of 464.45 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[6-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-5-fluorobenzotriazol-1-yl]phenoxy]propanoate is sourced from PubChem (CID 102121388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).